中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study
作者: Ma, Xiufang1, 2, 3;  Su, Hai-yan1, 2;  Deng, Huiqiu4;  Li, Wei-Xue1, 2
关键词: Carbon monoxide ;  Dissociation ;  Rhodium ;  Manganese ;  First-principles
刊名: CATALYSIS TODAY
发表日期: 2011-02-02
DOI: 10.1016/j.cattod.2010.05.035
卷: 160, 期:1, 页:228-233
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: Efficient CO activation on Rh particles promoted by Mn cocatalysts is important to the activity for the conversion of the syngas (CO and H(2)) to hydrocarbon and oxygenates. To study the effect of the step edge and promotion of Mn cocatalysts on CO activation, we studied the CO dissociation on Mn-decorated Rh(1 1 1) and stepped Rh(5 5 3) surfaces using density functional theory calculations. We found that the presence of the step edge and Mn stabilizes the transition state and reaction products: compared to clean Rh(1 1 1), calculated barrier for CO dissociation on Mn-decorated Rh(5 5 3) is lowered by about 1.60 eV, and corresponding reaction energies with respect to CO in gas phase changes from endothermic (0.21 eV) to strong exothermic (-1.73 eV). The present work indicates that the addition of Mn cocatalysts and decrease of Rh particle sizes improves greatly the activity of CO dissociation. (C) 2010 Elsevier B.V. All rights reserved.
关键词[WOS]: FISCHER-TROPSCH SYNTHESIS ;  SUPPORTED RHODIUM CATALYSTS ;  TEMPERATURE METHANOL SYNTHESIS ;  DENSITY-FUNCTIONAL THEORY ;  BIOMASS-DERIVED SYNGAS ;  CO HYDROGENATION ;  SYNTHESIS GAS ;  RH CATALYSTS ;  HETEROGENEOUS CATALYSIS ;  METAL CRYSTALLITES
语种: 英语
WOS记录号: WOS:000286454100029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142615
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Chinese Acad Sci, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat & Theoret Chem, Dalian 116023, Liaoning, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
4.Hunan Univ, Coll Phys & Microelect Sci, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

Recommended Citation:
Ma, Xiufang,Su, Hai-yan,Deng, Huiqiu,et al. Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study[J]. CATALYSIS TODAY,2011,160(1):228-233.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Ma, Xiufang]'s Articles
 [Su, Hai-yan]'s Articles
 [Deng, Huiqiu]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Ma, Xiufang]‘s Articles
 [Su, Hai-yan]‘s Articles
 [Deng, Huiqiu]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace